3-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile

C28H29N3O5S — CID 121286743

About 3-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile

3-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile (PubChem CID 121286743) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is 3-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile
• PubChem CID: 121286743
• Molecular Formula: C28H29N3O5S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.18
• IUPAC Name: 3-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile
• SMILES: COc1ccccc1[C@H](Cc1cn(CCC#N)c(=O)c2c(C)c(-c3ncco3)sc12)OC1CCOCC1
• InChI: InChI=1S/C28H29N3O5S/c1-18-24-26(37-25(18)27-30-11-15-35-27)19(17-31(28(24)32)12-5-10-29)16-23(36-20-8-13-34-14-9-20)21-6-3-4-7-22(21)33-2/h3-4,6-7,11,15,17,20,23H,5,8-9,12-14,16H2,1-2H3/t23-/m0/s1
• InChIKey: IGBQUNUUPTVHAU-QHCPKHFHSA-N
• XLogP: 5.43
• TPSA: 99.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile?

The IUPAC name of 3-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile (CID 121286743) is 3-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile.

What is the SMILES notation for 3-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile?

The canonical SMILES for 3-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile is COc1ccccc1[C@H](Cc1cn(CCC#N)c(=O)c2c(C)c(-c3ncco3)sc12)OC1CCOCC1.

What is the InChIKey of 3-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile?

The InChIKey is IGBQUNUUPTVHAU-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-18-24-26(37-25(18)27-30-11-15-35-27)19(17-31(28(24)32)12-5-10-29)16-23(36-20-8-13-34-14-9-20)21-6-3-4-7-22(21)33-2/h3-4,6-7,11,15,17,20,23H,5,8-9,12-14,16H2,1-2H3/t23-/m0/s1.

What are the key properties of 3-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile?

3-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile has a molecular weight of 519.62 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile is sourced from PubChem (CID 121286743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).